2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C21H24ClN5O — CID 97047576

IUPAC2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1nc2nc(-c3ccc(Cl)cc3)nn2c(C)c1CC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C21H24ClN5O/c1-13-6-4-5-11-26(13)19(28)12-18-14(2)23-21-24-20(25-27(21)15(18)3)16-7-9-17(22)10-8-16/h7-10,13H,4-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyOYLOZBIRJYLFQX-ZDUSSCGKSA-N
MW397.91 g/mol
LogP4.01
Rot. Bonds3

About 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 97047576) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID97047576
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESCc1nc2nc(-c3ccc(Cl)cc3)nn2c(C)c1CC(=O)N1CCCC[C@@H]1C
InChIInChI=1S/C21H24ClN5O/c1-13-6-4-5-11-26(13)19(28)12-18-14(2)23-21-24-20(25-27(21)15(18)3)16-7-9-17(22)10-8-16/h7-10,13H,4-6,11-12H2,1-3H3/t13-/m0/s1
InChIKeyOYLOZBIRJYLFQX-ZDUSSCGKSA-N
XLogP4.01
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 53045241
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-(2-ethylpiperidin-1-yl)ethanone
CID 50750359
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 97047590
1-(azepan-1-yl)-2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)ethanone
CID 50750374
2-[5,7-dimethyl-2-(4-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 53214262
2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 50750287
2-(5,7-dimethyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 50750252
2-[5,7-dimethyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-piperidin-1-ylethanone
CID 50750233
2-(2-chloro-6-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 25252634
6-benzyl-5-methyl-2-(4-methylphenyl)-4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 92902790
2-(5,7-dimethyl-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 50750115
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(3R)-3-methylmorpholin-4-yl]ethanone
CID 94145768

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 97047576) is 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is Cc1nc2nc(-c3ccc(Cl)cc3)nn2c(C)c1CC(=O)N1CCCC[C@@H]1C.
What is the InChIKey of 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is OYLOZBIRJYLFQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClN5O/c1-13-6-4-5-11-26(13)19(28)12-18-14(2)23-21-24-20(25-27(21)15(18)3)16-7-9-17(22)10-8-16/h7-10,13H,4-6,11-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 397.91 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97047576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).